(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate

C10H9O10P-4 — CID 14506801

IUPAC(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESC=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-]
InChIInChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1
InChIKeyQUTYKIXIUDQOLK-PRJMDXOYSA-J
MW320.15 g/mol
LogP-4.71
Rot. Bonds6

About (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate

(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate (PubChem CID 14506801) has the molecular formula C10H9O10P-4 and a molecular weight of 320.15 g/mol. Its IUPAC name is (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate.

Molecular Properties

Compound Name(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
PubChem CID14506801
Molecular FormulaC10H9O10P-4
Molecular Weight320.15 g/mol
Exact Mass320.00
IUPAC Name(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate
SMILESC=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-]
InChIInChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1
InChIKeyQUTYKIXIUDQOLK-PRJMDXOYSA-J
XLogP-4.71
TPSA182.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 5-4.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The IUPAC name of (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate (CID 14506801) is (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate.
What is the SMILES notation for (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The canonical SMILES for (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate is C=C(O[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])[O-])[C@H]1O)C(=O)[O-].
What is the InChIKey of (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
The InChIKey is QUTYKIXIUDQOLK-PRJMDXOYSA-J. The full InChI is InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1.
What are the key properties of (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate?
(3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate has a molecular weight of 320.15 g/mol, XLogP of -4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-5-(1-carboxylatoethenoxy)-4-hydroxy-3-phosphonatooxycyclohexene-1-carboxylate is sourced from PubChem (CID 14506801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).